[2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate

C30H36FN5O4S — CID 163230328

About [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate

[2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 163230328) has the molecular formula C30H36FN5O4S and a molecular weight of 581.71 g/mol. Its IUPAC name is [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate
• PubChem CID: 163230328
• Molecular Formula: C30H36FN5O4S
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.25
• IUPAC Name: [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate
• SMILES: CC(C)C[C@H](N)C(=O)N[C@H](C(=O)Oc1c(F)cc(-c2nc(-c3ccc(N4CCCC4)cc3)ns2)cc1C=O)C(C)C
• InChI: InChI=1S/C30H36FN5O4S/c1-17(2)13-24(32)28(38)33-25(18(3)4)30(39)40-26-21(16-37)14-20(15-23(26)31)29-34-27(35-41-29)19-7-9-22(10-8-19)36-11-5-6-12-36/h7-10,14-18,24-25H,5-6,11-13,32H2,1-4H3,(H,33,38)/t24-,25-/m0/s1
• InChIKey: BAHQWFAFUFKDSG-DQEYMECFSA-N
• XLogP: 4.84
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate?

The IUPAC name of [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate (CID 163230328) is [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate?

The canonical SMILES for [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate is CC(C)C[C@H](N)C(=O)N[C@H](C(=O)Oc1c(F)cc(-c2nc(-c3ccc(N4CCCC4)cc3)ns2)cc1C=O)C(C)C.

What is the InChIKey of [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate?

The InChIKey is BAHQWFAFUFKDSG-DQEYMECFSA-N. The full InChI is InChI=1S/C30H36FN5O4S/c1-17(2)13-24(32)28(38)33-25(18(3)4)30(39)40-26-21(16-37)14-20(15-23(26)31)29-34-27(35-41-29)19-7-9-22(10-8-19)36-11-5-6-12-36/h7-10,14-18,24-25H,5-6,11-13,32H2,1-4H3,(H,33,38)/t24-,25-/m0/s1.

What are the key properties of [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate?

[2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 581.71 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-6-formyl-4-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 163230328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).